7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one

C16H14N2O4 — CID 11120063

IUPAC7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2CN1CCc1ccccc1
InChIInChI=1S/C16H14N2O4/c19-14-7-6-13(18(21)22)12-10-17(16(20)15(12)14)9-8-11-4-2-1-3-5-11/h1-7,19H,8-10H2
InChIKeyMIZDHVNBAXDPAU-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.50
Rot. Bonds4

About 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one

7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one (PubChem CID 11120063) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one
PubChem CID11120063
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2CN1CCc1ccccc1
InChIInChI=1S/C16H14N2O4/c19-14-7-6-13(18(21)22)12-10-17(16(20)15(12)14)9-8-11-4-2-1-3-5-11/h1-7,19H,8-10H2
InChIKeyMIZDHVNBAXDPAU-UHFFFAOYSA-N
XLogP2.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one?
The IUPAC name of 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one (CID 11120063) is 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one is O=C1c2c(O)ccc([N+](=O)[O-])c2CN1CCc1ccccc1.
What is the InChIKey of 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one?
The InChIKey is MIZDHVNBAXDPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-14-7-6-13(18(21)22)12-10-17(16(20)15(12)14)9-8-11-4-2-1-3-5-11/h1-7,19H,8-10H2.
What are the key properties of 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one?
7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one has a molecular weight of 298.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-nitro-2-(2-phenylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 11120063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).